Chemoinformatics: a perspective from an academic setting in Latin America

Insights from pharmacological similarity of epigenetic targets in epipolypharmacology

(2018) J. Jesús Naveja et al.   DRUG DISCOVERY TODAY

Platform for Unified Molecular Analysis: PUMA

(2017) Mariana González-Medina et al.   Journal of Chemical Information and Modeling

Activity Landscape Plotter: A Web-Based Application for the Analysis of Structure–Activity Relationships

(2017) Mariana González-Medina et al.   Journal of Chemical Information and Modeling

Cheminformatic characterization of natural products from Panama

(2017) Dionisio A. Olmedo et al.   MOLECULAR DIVERSITY

Database fingerprint (DFP): an approach to represent molecular databases

(2017) Eli Fernández-de Gortari et al.   Journal of Cheminformatics

Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships

(2017) Fernanda I. Saldívar-González et al.   RSC Advances

Scaffold Diversity of Fungal Metabolites

(2017) Mariana González-Medina et al.   Frontiers in Pharmacology

Design and synthesis ofN-benzoyl amino acid derivatives as DNA methylation inhibitors

(2016) Davide Garella et al.   Chemical Biology & Drug Design

Computer-aided identification of new histone deacetylase 6 selective inhibitor with anti-sepsis activity

(2016) Jakyung Yoo et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Public Domain HTS Fingerprints: Design and Evaluation of Compound Bioactivity Profiles from PubChem’s Bioassay Repository

(2016) Kazi Yasin Helal et al.   Journal of Chemical Information and Modeling

Feeling Nature’s PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS)

(2016) Jonathan B. Baell   JOURNAL OF NATURAL PRODUCTS

Chemoinformatics: Achievements and Challenges, a Personal View

(2016) Johann Gasteiger   MOLECULES

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Consensus Diversity Plots: a global diversity analysis of chemical libraries

(2016) Mariana González-Medina et al.   Journal of Cheminformatics

Advances in the development of pyridinone derivatives as non-nucleoside reverse transcriptase inhibitors

(2016) Hugo Vite-Caritino et al.   RSC Advances

The Chemical Space Project

(2015) Jean-Louis Reymond   ACCOUNTS OF CHEMICAL RESEARCH

Activity landscape of DNA methyltransferase inhibitors bridges chemoinformatics with epigenetic drug discovery

(2015) J Jesús Naveja et al.   Expert Opinion on Drug Discovery

Progress in visual representations of chemical space

(2015) Dmitry I Osolodkin et al.   Expert Opinion on Drug Discovery

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

(2015) Michael K. Gilson et al.   NUCLEIC ACIDS RESEARCH

Toward Drug Repurposing in Epigenetics: Olsalazine as a Hypomethylating Compound Active in a Cellular Context

(2014) Oscar Méndez-Lucio et al.   ChemMedChem

Chemical space networks: a powerful new paradigm for the description of chemical space

(2014) Gerald M. Maggiora et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Synthesis, Biological Evaluation, and Structure–Activity Relationships of Potent Noncovalent and Nonpeptidic Cruzain Inhibitors as Anti-Trypanosoma cruzi Agents

(2014) Rafaela S. Ferreira et al.   JOURNAL OF MEDICINAL CHEMISTRY

Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein

(2014) Pablo H. Palestro et al.   Biomed Research International

Automated docking for novel drug discovery

(2013) Martiniano Bello et al.   Expert Opinion on Drug Discovery

Balancing novelty with confined chemical space in modern drug discovery

(2013) José L Medina-Franco et al.   Expert Opinion on Drug Discovery

Molecular Similarity in Medicinal Chemistry

(2013) Gerald Maggiora et al.   JOURNAL OF MEDICINAL CHEMISTRY

DrugBank 4.0: shedding new light on drug metabolism

(2013) Vivian Law et al.   NUCLEIC ACIDS RESEARCH

Expanding the medicinally relevant chemical space with compound libraries

(2012) Fabian López-Vallejo et al.   DRUG DISCOVERY TODAY

Scanning Structure–Activity Relationships with Structure–Activity Similarity and Related Maps: From Consensus Activity Cliffs to Selectivity Switches

(2012) José L. Medina-Franco   Journal of Chemical Information and Modeling

Characterization of a comprehensive flavor database

(2011) Karina Martínez-Mayorga et al.   JOURNAL OF CHEMOMETRICS

Synthesis and Biochemical Evaluation of Δ2-Isoxazoline Derivatives as DNA Methyltransferase 1 Inhibitors

(2011) Sabrina Castellano et al.   JOURNAL OF MEDICINAL CHEMISTRY

Activity Landscape Representations for Structure−Activity Relationship Analysis

(2010) Anne Mai Wassermann et al.   JOURNAL OF MEDICINAL CHEMISTRY

Natural products as DNA methyltransferase inhibitors: a computer-aided discovery approach

(2010) Jose L. Medina-Franco et al.   MOLECULAR DIVERSITY

Structure–activity relationships of benzimidazole derivatives as antiparasitic agents: Dual activity-difference (DAD) maps

(2010) Jaime Pérez-Villanueva et al.   MedChemComm

Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation

(2009) Dirk Kuck et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Discovery of a novel protein kinase B inhibitor by structure-based virtual screening

(2009) Jose L. Medina-Franco et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Molecular Modeling and Molecular Dynamics Studies of Hydralazine with Human DNA Methyltransferase 1

(2009) Narender Singh et al.   ChemMedChem

Navigating structure–activity landscapes

(2009) Jürgen Bajorath et al.   DRUG DISCOVERY TODAY

Visualization of the Chemical Space in Drug Discovery

(2008) Jose Medina-Franco et al.   Current Computer-Aided Drug Design

Structure−Activity Landscape Index:  Identifying and Quantifying Activity Cliffs

(2008) Rajarshi Guha et al.   Journal of Chemical Information and Modeling